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Title: Materials Data on CeHfO4 by Materials Project

Abstract

CeHfO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Hf–O bond distances ranging from 2.03–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ce4+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OCe3Hf tetrahedra.

Publication Date:
Other Number(s):
mp-770372
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CeHfO4; Ce-Hf-O
OSTI Identifier:
1299735
DOI:
10.17188/1299735

Citation Formats

The Materials Project. Materials Data on CeHfO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299735.
The Materials Project. Materials Data on CeHfO4 by Materials Project. United States. doi:10.17188/1299735.
The Materials Project. 2020. "Materials Data on CeHfO4 by Materials Project". United States. doi:10.17188/1299735. https://www.osti.gov/servlets/purl/1299735. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1299735,
title = {Materials Data on CeHfO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CeHfO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Hf–O bond distances ranging from 2.03–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ce4+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OCe3Hf tetrahedra.},
doi = {10.17188/1299735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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